tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine

C46H85N9O8 — CID 160612267

IUPACtert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine
SMILESC1CC(N2CCN(C3COC3)CC2)CCN1.C1CN(C2COC2)CCN1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(C3COC3)CC2)CC1
InChIInChI=1S/C17H31N3O3.C12H23N3O.C10H17NO3.C7H14N2O/c1-17(2,3)23-16(21)20-6-4-14(5-7-20)18-8-10-19(11-9-18)15-12-22-13-15;1-3-13-4-2-11(1)14-5-7-15(8-6-14)12-9-16-10-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3-9(4-2-8-1)7-5-10-6-7/h14-15H,4-13H2,1-3H3;11-13H,1-10H2;4-7H2,1-3H3;7-8H,1-6H2
InChIKeyRFQHQNMHKNHSJU-UHFFFAOYSA-N
MW892.24 g/mol
LogP2.03
Rot. Bonds5

About tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine

tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine (PubChem CID 160612267) has the molecular formula C46H85N9O8 and a molecular weight of 892.24 g/mol. Its IUPAC name is tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine.

Molecular Properties

Compound Nametert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine
PubChem CID160612267
Molecular FormulaC46H85N9O8
Molecular Weight892.24 g/mol
Exact Mass891.65
IUPAC Nametert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine
SMILESC1CC(N2CCN(C3COC3)CC2)CCN1.C1CN(C2COC2)CCN1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(C3COC3)CC2)CC1
InChIInChI=1S/C17H31N3O3.C12H23N3O.C10H17NO3.C7H14N2O/c1-17(2,3)23-16(21)20-6-4-14(5-7-20)18-8-10-19(11-9-18)15-12-22-13-15;1-3-13-4-2-11(1)14-5-7-15(8-6-14)12-9-16-10-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3-9(4-2-8-1)7-5-10-6-7/h14-15H,4-13H2,1-3H3;11-13H,1-10H2;4-7H2,1-3H3;7-8H,1-6H2
InChIKeyRFQHQNMHKNHSJU-UHFFFAOYSA-N
XLogP2.03
TPSA144.10 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)piperazine
CID 157070202
Tert-butyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-methoxypiperidine;4-methoxy-1-piperidin-4-ylpiperidine
CID 157517180
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate;(2R,6S)-1,2,6-trimethylpiperazine;(2R,6S)-1,2,6-trimethyl-4-piperidin-4-ylpiperazine
CID 157675088
Tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine
CID 158347217
Tert-butyl 4-tert-butylpiperazine-1-carboxylate;4-tert-butylmorpholine;1-tert-butylpiperidine;2,6-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-4-propan-2-ylmorpholine;3-methyl-4-propan-2-ylmorpholine;1-propan-2-ylpiperazine
CID 158957433
Tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol
CID 159364933
Tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride
CID 159407197
Tert-butyl 4-deuterio-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;methane;piperidine
CID 159433598
tert-butyl 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;(2R,6S)-2,6-dimethylmorpholine;(2R,6S)-2,6-dimethyl-4-piperidin-4-ylmorpholine
CID 159456950
Tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine
CID 159623179
Tert-butyl 3-morpholin-4-ylpiperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;morpholine;4-piperidin-3-ylmorpholine
CID 159905864
Tert-butyl 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol;2-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]ethanol
CID 159978876

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine?
The IUPAC name of tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine (CID 160612267) is tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine.
What is the SMILES notation for tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine?
The canonical SMILES for tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine is C1CC(N2CCN(C3COC3)CC2)CCN1.C1CN(C2COC2)CCN1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(C3COC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine?
The InChIKey is RFQHQNMHKNHSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3.C12H23N3O.C10H17NO3.C7H14N2O/c1-17(2,3)23-16(21)20-6-4-14(5-7-20)18-8-10-19(11-9-18)15-12-22-13-15;1-3-13-4-2-11(1)14-5-7-15(8-6-14)12-9-16-10-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3-9(4-2-8-1)7-5-10-6-7/h14-15H,4-13H2,1-3H3;11-13H,1-10H2;4-7H2,1-3H3;7-8H,1-6H2.
What are the key properties of tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine?
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine has a molecular weight of 892.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(oxetan-3-yl)piperazine;1-(oxetan-3-yl)-4-piperidin-4-ylpiperazine is sourced from PubChem (CID 160612267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).